Abstract

An anion C-60 pseudopotential is determined from an ab-initio-based
approach. First, ab-initio calculations are performed to calculate the electronic charge
density and the total electrostatic potential. Second, the effective dependence of the
pseudopotential on the radial degree of freedom is extracted from the angular average of
the total electrostatic potential. Finally, the resulting effective pseudopotential is
fitted to a simple analytical form which can be applied in further dynamical simulations
of fullerene-based compounds.